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- ChemComp-E2W: 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2W
NameName: 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol

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Chemical information

Composition
Formula: C23H27ClN4O2 / Number of atoms: 57 / Formula weight: 426.939 / Formal charge: 0
Others

6fqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E2W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FQN
History
Create componentFeb 14, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)CNO)O

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SMILES CANONICAL

CACTVS 3.385ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)CNO)O

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InChI

InChI 1.03InChI=1S/C23H27ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13,26,29-30H,1-7,12,14H2,(H,25,28)

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InChIKey

InChI 1.03RLEDPUMYLSBQMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol

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PDB entries

Showing all 2 items

PDB-6fqn:
Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2

PDB-6g4n:
Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 2

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